Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

Home
Process a structure file

Publication files:

Submission ID: P4K
File name: alatis_output_compound.sdf

Formula: C₃₀H₆₂O₁₅
Compound mass: 662.8017999999967
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

Fragment probability: 0.88
Compound probability: 1.00

List of identified carbohydrate fragments:

C₄H₉O₂
Fragment probability: 0.69
Fragment mass: 89.11269999999999
Fragment main chain atoms: [2, 32, 5]
Fragment all atoms: [2, 49, 50, 1, 46, 47, 48, 32, 5, 55, 56, 6, 57, 58, 34]
C₆H₁₃O₃
Fragment probability: 0.71
Fragment mass: 133.1651
Fragment main chain atoms: [2, 32, 5, 6, 34, 9]
Fragment all atoms: [2, 49, 50, 1, 46, 47, 48, 32, 5, 55, 56, 6, 57, 58, 34, 9, 63, 64, 10, 65, 66, 36]
C₈H₁₇O₄
Fragment probability: 0.72
Fragment mass: 177.2175
Fragment main chain atoms: [2, 32, 5, 6, 34, 9, 10, 36, 13]
Fragment all atoms: [2, 49, 50, 1, 46, 47, 48, 32, 5, 55, 56, 6, 57, 58, 34, 9, 63, 64, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38]
C₁₀H₂₁O₅
Fragment probability: 0.72
Fragment mass: 221.26990000000004
Fragment main chain atoms: [2, 32, 5, 6, 34, 9, 10, 36, 13, 14, 38, 17]
Fragment all atoms: [2, 49, 50, 1, 46, 47, 48, 32, 5, 55, 56, 6, 57, 58, 34, 9, 63, 64, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40]
C₄H₉O₃
Fragment probability: 0.81
Fragment mass: 105.1121
Fragment main chain atoms: [3, 4, 33, 7]
Fragment all atoms: [3, 51, 52, 31, 107, 4, 53, 54, 33, 7, 59, 60, 8, 61, 62, 35]
C₆H₁₃O₄
Fragment probability: 0.79
Fragment mass: 149.1645
Fragment main chain atoms: [3, 4, 33, 7, 8, 35, 11]
Fragment all atoms: [3, 51, 52, 31, 107, 4, 53, 54, 33, 7, 59, 60, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37]
C₈H₁₇O₅
Fragment probability: 0.78
Fragment mass: 193.21690000000004
Fragment main chain atoms: [3, 4, 33, 7, 8, 35, 11, 12, 37, 15]
Fragment all atoms: [3, 51, 52, 31, 107, 4, 53, 54, 33, 7, 59, 60, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39]
C₁₀H₂₁O₆
Fragment probability: 0.78
Fragment mass: 237.26930000000007
Fragment main chain atoms: [3, 4, 33, 7, 8, 35, 11, 12, 37, 15, 16, 39, 19]
Fragment all atoms: [3, 51, 52, 31, 107, 4, 53, 54, 33, 7, 59, 60, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41]
C₁₂H₂₅O₇
Fragment probability: 0.77
Fragment mass: 281.3217000000001
Fragment main chain atoms: [3, 4, 33, 7, 8, 35, 11, 12, 37, 15, 16, 39, 19, 20, 41, 23, 24]
Fragment all atoms: [3, 51, 52, 31, 107, 4, 53, 54, 33, 7, 59, 60, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [5, 6, 34, 9]
Fragment all atoms: [5, 55, 56, 32, 6, 57, 58, 34, 9, 63, 64, 10, 65, 66, 36]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [5, 6, 34, 9, 10, 36, 13]
Fragment all atoms: [5, 55, 56, 32, 6, 57, 58, 34, 9, 63, 64, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [5, 6, 34, 9, 10, 36, 13, 14, 38, 17]
Fragment all atoms: [5, 55, 56, 32, 6, 57, 58, 34, 9, 63, 64, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [5, 6, 34, 9, 10, 36, 13, 14, 38, 17, 18, 40, 21]
Fragment all atoms: [5, 55, 56, 32, 6, 57, 58, 34, 9, 63, 64, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42]
C₁₂H₂₄O₇
Fragment probability: 0.79
Fragment mass: 280.31380000000007
Fragment main chain atoms: [5, 6, 34, 9, 10, 36, 13, 14, 38, 17, 18, 40, 21, 22, 42, 25, 26]
Fragment all atoms: [5, 55, 56, 32, 6, 57, 58, 34, 9, 63, 64, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [7, 8, 35, 11]
Fragment all atoms: [7, 59, 60, 33, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [7, 8, 35, 11, 12, 37, 15]
Fragment all atoms: [7, 59, 60, 33, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [7, 8, 35, 11, 12, 37, 15, 16, 39, 19]
Fragment all atoms: [7, 59, 60, 33, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [7, 8, 35, 11, 12, 37, 15, 16, 39, 19, 20, 41, 23]
Fragment all atoms: [7, 59, 60, 33, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43]
C₁₂H₂₄O₇
Fragment probability: 0.79
Fragment mass: 280.31380000000007
Fragment main chain atoms: [7, 8, 35, 11, 12, 37, 15, 16, 39, 19, 20, 41, 23, 24, 43, 27, 28]
Fragment all atoms: [7, 59, 60, 33, 8, 61, 62, 35, 11, 67, 68, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [9, 10, 36, 13]
Fragment all atoms: [9, 63, 64, 34, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [9, 10, 36, 13, 14, 38, 17]
Fragment all atoms: [9, 63, 64, 34, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [9, 10, 36, 13, 14, 38, 17, 18, 40, 21]
Fragment all atoms: [9, 63, 64, 34, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [9, 10, 36, 13, 14, 38, 17, 18, 40, 21, 22, 42, 25]
Fragment all atoms: [9, 63, 64, 34, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44]
C₁₂H₂₄O₇
Fragment probability: 0.79
Fragment mass: 280.31380000000007
Fragment main chain atoms: [9, 10, 36, 13, 14, 38, 17, 18, 40, 21, 22, 42, 25, 26, 44, 29, 30]
Fragment all atoms: [9, 63, 64, 34, 10, 65, 66, 36, 13, 71, 72, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [11, 12, 37, 15]
Fragment all atoms: [11, 67, 68, 35, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [11, 12, 37, 15, 16, 39, 19]
Fragment all atoms: [11, 67, 68, 35, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [11, 12, 37, 15, 16, 39, 19, 20, 41, 23]
Fragment all atoms: [11, 67, 68, 35, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [11, 12, 37, 15, 16, 39, 19, 20, 41, 23, 24, 43, 27]
Fragment all atoms: [11, 67, 68, 35, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45]
C₁₂H₂₄O₇
Fragment probability: 0.79
Fragment mass: 280.31380000000007
Fragment main chain atoms: [11, 12, 37, 15, 16, 39, 19, 20, 41, 23, 24, 43, 27, 28, 45, 30, 29]
Fragment all atoms: [11, 67, 68, 35, 12, 69, 70, 37, 15, 75, 76, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [13, 14, 38, 17]
Fragment all atoms: [13, 71, 72, 36, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [13, 14, 38, 17, 18, 40, 21]
Fragment all atoms: [13, 71, 72, 36, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [13, 14, 38, 17, 18, 40, 21, 22, 42, 25]
Fragment all atoms: [13, 71, 72, 36, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44]
C₁₂H₂₄O₇
Fragment probability: 0.79
Fragment mass: 280.31380000000007
Fragment main chain atoms: [13, 14, 38, 17, 18, 40, 21, 22, 42, 25, 26, 44, 29, 30, 45, 28, 27]
Fragment all atoms: [13, 71, 72, 36, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45, 28, 101, 102, 27, 99, 100, 43]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [13, 14, 38, 17, 18, 40, 21, 22, 42, 25, 26, 44, 29]
Fragment all atoms: [13, 71, 72, 36, 14, 73, 74, 38, 17, 79, 80, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [15, 16, 39, 19]
Fragment all atoms: [15, 75, 76, 37, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [15, 16, 39, 19, 20, 41, 23]
Fragment all atoms: [15, 75, 76, 37, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43]
C₁₂H₂₄O₇
Fragment probability: 0.79
Fragment mass: 280.31380000000007
Fragment main chain atoms: [15, 16, 39, 19, 20, 41, 23, 24, 43, 27, 28, 45, 30, 29, 44, 26, 25]
Fragment all atoms: [15, 75, 76, 37, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44, 26, 97, 98, 25, 95, 96, 42]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [15, 16, 39, 19, 20, 41, 23, 24, 43, 27]
Fragment all atoms: [15, 75, 76, 37, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [15, 16, 39, 19, 20, 41, 23, 24, 43, 27, 28, 45, 30, 29]
Fragment all atoms: [15, 75, 76, 37, 16, 77, 78, 39, 19, 83, 84, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [17, 18, 40, 21]
Fragment all atoms: [17, 79, 80, 38, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42]
C₁₂H₂₄O₇
Fragment probability: 0.79
Fragment mass: 280.31380000000007
Fragment main chain atoms: [17, 18, 40, 21, 22, 42, 25, 26, 44, 29, 30, 45, 28, 27, 43, 24, 23]
Fragment all atoms: [17, 79, 80, 38, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45, 28, 101, 102, 27, 99, 100, 43, 24, 93, 94, 23, 91, 92, 41]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [17, 18, 40, 21, 22, 42, 25]
Fragment all atoms: [17, 79, 80, 38, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [17, 18, 40, 21, 22, 42, 25, 26, 44, 29, 30, 45, 28, 27]
Fragment all atoms: [17, 79, 80, 38, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45, 28, 101, 102, 27, 99, 100, 43]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [17, 18, 40, 21, 22, 42, 25, 26, 44, 29]
Fragment all atoms: [17, 79, 80, 38, 18, 81, 82, 40, 21, 87, 88, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45]
C₁₂H₂₄O₇
Fragment probability: 0.79
Fragment mass: 280.31380000000007
Fragment main chain atoms: [19, 20, 41, 23, 24, 43, 27, 28, 45, 30, 29, 44, 26, 25, 42, 22, 21]
Fragment all atoms: [19, 83, 84, 39, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44, 26, 97, 98, 25, 95, 96, 42, 22, 89, 90, 21, 87, 88, 40]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [19, 20, 41, 23]
Fragment all atoms: [19, 83, 84, 39, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [19, 20, 41, 23, 24, 43, 27, 28, 45, 30, 29, 44, 26, 25]
Fragment all atoms: [19, 83, 84, 39, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44, 26, 97, 98, 25, 95, 96, 42]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [19, 20, 41, 23, 24, 43, 27]
Fragment all atoms: [19, 83, 84, 39, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [19, 20, 41, 23, 24, 43, 27, 28, 45, 30, 29]
Fragment all atoms: [19, 83, 84, 39, 20, 85, 86, 41, 23, 91, 92, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44]
C₁₀H₂₀O₆
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [21, 22, 42, 25, 26, 44, 29, 30, 45, 28, 27, 43, 24, 23]
Fragment all atoms: [21, 87, 88, 40, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45, 28, 101, 102, 27, 99, 100, 43, 24, 93, 94, 23, 91, 92, 41]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [21, 22, 42, 25]
Fragment all atoms: [21, 87, 88, 40, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [21, 22, 42, 25, 26, 44, 29, 30, 45, 28, 27]
Fragment all atoms: [21, 87, 88, 40, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45, 28, 101, 102, 27, 99, 100, 43]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [21, 22, 42, 25, 26, 44, 29]
Fragment all atoms: [21, 87, 88, 40, 22, 89, 90, 42, 25, 95, 96, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45]
C₈H₁₆O₅
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [23, 24, 43, 27, 28, 45, 30, 29, 44, 26, 25]
Fragment all atoms: [23, 91, 92, 41, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44, 26, 97, 98, 25, 95, 96, 42]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [23, 24, 43, 27]
Fragment all atoms: [23, 91, 92, 41, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [23, 24, 43, 27, 28, 45, 30, 29]
Fragment all atoms: [23, 91, 92, 41, 24, 93, 94, 43, 27, 99, 100, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44]
C₆H₁₂O₄
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [25, 26, 44, 29, 30, 45, 28, 27]
Fragment all atoms: [25, 95, 96, 42, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45, 28, 101, 102, 27, 99, 100, 43]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [25, 26, 44, 29]
Fragment all atoms: [25, 95, 96, 42, 26, 97, 98, 44, 29, 103, 104, 30, 105, 106, 45]
C₄H₈O₃
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [27, 28, 45, 30, 29]
Fragment all atoms: [27, 99, 100, 43, 28, 101, 102, 45, 30, 105, 106, 29, 103, 104, 44]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
P33	6AOM 4XWL 4EC4 3FFR 2AJS 4POP 6MLS 6OL9 6ASP 4W8O 6HOS 5NIR 3B1Q 5UTU 5L8N 3CC1 2F1F 4KL9 2AAW 1VG9 4HS7 6CJ6 4M6Z 6H7D 6FUV 6I7I 5XAW 3A9F 2VLH 1WMA 3FKH 6C5B 3RJD 6MXT 1T0T 4BGU 4G61 6MO3 4U6T 6AOL 4XJY 6DYT 3F7G 5J81 4ZCS 6DXY 3CMB 6MPD 1ZZM 5NQD 3FD3 1Y4L 3TGW 6JU1 4XVX 2I02 4KVJ 6ECG 2IZ0 2HR7 4Z5Q 3KLT 6DZ5 4KR5 3BHJ 2IZ1 3QNL 3R56 2VLF 6QF3 4MN3 6CSY 6MQQ 6F9V 6MME 2AOA 5ZB2 4N4D 1OXN 3UTO 6DUR 6DVX 1OY7 2YCP 2YHK 4KIH 5L2V 2YCT 5L8I 4RLJ 3ZKK 1OXQ 3H4Q 2AFV 6H2Y 2Y2U 5LKJ 4INN
PG0	4ODT 4RX5 6FUL 5C3D 5AAN 5E5S 2WYI 6CJ6 5HLR 3SWI 4N4D 5J06 3IT0 4I0U 4AJ0 5CTJ 6HHE 4C4A 5JEI 5C4C 5OV9 3CN9 5FUM 5FUS 4I4D 4MHW 3Q1I 3ATU 3P53 5MOL 5HSS 5YVL 4R36 6CF9 5O6Y 5FOQ 4A5G 3IPO 4YK5 5E5P 4MUU 5BQE 3LO1 5ZB2 5EYI 3ZLT 5CUI 5C4E 5C47 4G62 6GSZ 2Y23 4E9C 5UQD 5N84 4R2Z 5E67 6FSE 5VGO 3UCX 4PT1 5XEM 5J0B 3IT1 6G1Z 5EJ0 5JLP 5C7T 4POV 5N78 5N77 4MAD 3TGW 5ZZ0 4MES 4POP 2VJI 5GNL 6G20 5EYG 6H2V 5NS9 3TZZ 3A4G 6HUR 5E63 5C4D 5Z2L 5DD2 5LO7 5CFS 4XUX 5FQQ 4NEO 6C5I 6EPA 6H27 5WY9 5FQI 5C7Q 5C1G 5JLR 4X22 2CU9 6FUK 4II2 5UKV 4KR5 5KUP 4Z7J 6FSD 3TIV 4R37
1PE	4ZX8 4AJ9 5LF4 4NLY 3DHI 1ND5 3TB0 5XZM 3HTN 5V2C 4XSC 5LEX 5O3P 4NLS 4A5G 6QI4 5AOV 4GE8 4ZY2 6MFC 4K3N 4ZYQ 4WMO 5JOR 6AVN 6IBI 2Y31 2QLP 3SSA 3KQX 6EE2 4JLR 4ZY1 6JFJ 2F1F 4NLT 5IT8 4ALX 3PYB 2IDB 5JDG 5IFA 5J88 5OXO 2HRD 5OFQ 6I7G 4R76 4R6T 4ROQ 4OE5 5LF7 6BQT 5CDH 4K8H 5OXP 3T8W 3N4R 3LEW 5XVZ 2OEC 3KR5 2QXX 5JDH 3N4S 4H4I 4RZL 6H6P 4AG3 4C1U 6F0O 2XCU 4ZY0 4Z7E 1TM7 4LH0 2ZYR 4DN7 5TZR 4B4L 3KQZ 4KZS 6DY6 5CBM 3DWP 6MSO 5JC9 1TO1 3RIT 5LAK 5H1W 4DOS 4GBU 6FVL 3KB6 4X2T 1ND6 4MQ1 4MHW 3KR4 5E9S 4JNY 2FXA 5G0A 4ZX9 2HG1 5UR9 4XWL 4ON3 4MOJ 4NLO 4UOP 3MOF 5YPS 4UOJ 5T77 4L8P 4ECG 6N9Q 6FVM 5XLW 6EUE 6N9R 4RJD 4UY1 5J1G 3Q3O 5LF0 5LF6 4C08 3P53 3UPC 4QLA 3WIP 4RKE 5GJN 6G3O 4RUS 4NZB 1U0Z 4K5Y 3GOX 5G1A 4PHU 6NC8 5W7B 4BA2 5LF3 2XZL 5SX5 4CP9 2O8T 4AFN 5WS3 5V9H 5BY1 3SWS 1G8I 6O4E 3Q6Y 4UVG 5UNI 4NAJ 4WN0 1X2T 2YGY 6HAA 4MQ2 4GSN 5V3Z 5SY3 2J0R 2OUI 5FV0 4KRY 2XZO 4LV4 2OD5 6O4C 4YBB 5B4P 2WKJ 6EEE 2BI1 4R7M 4MSP 6B88 6HAC 1XRU 1Q0Z 5V2P 1MWQ 4J2H 3DT4 3WA3 4RXG 6R7R 2QS3 6A3K 4YV5 5DS3 6NSV 6I4U 3L19 6HC3 6FRG 4LH2 4BWL 5NS9 5LEY 2ZAD 4NLW 5Y0T 3CSB 4NLQ 4MES 5C78 5J5B 3ZKL 2AFH 2HAW 5EDF 4WCA 4NLR 2VSH 1TM1 6GHJ 6BCY 6R3P 3DWA 6I7J 2VNU 5UHX 4MOM 3VPQ 2WHI 2EXL 6EUC 2QS1 5MUM 2QI9 6O4D 6I7V 3E9I 5U56 3IT0 5OXK 3E2Q 4POV 3GUU 5OQP 2YP0 4GXM 3V1D 5XZN 6JIP 4EQU 4NXO 6MD6 2CW9 6OHA 5N7J 5JDL 4RP9 4DW5 6H5A 5ITO 4WIP 4ZFA 5HYA 5IQO 3CKA 5UC0 4EP6 4C1T 5YNX 4UUI 5GZK 5JFN 2QS2 3DWQ 5HXE 4OX2 5LDQ 1K87 4AUM 6H5B 4H41 6QX6 5DQN 3WIC 4MKJ 6BKT 2HCH 4N4D 6FKU 6HB4 1V74 5DPZ 4OJN 1Y10 3SLH 2X8J 2OJT 6N6O 5HXH 3GKW 4O8I 6A93 3WID 4GWE 6GSZ 6I2V 4UX7 6U83 3DT7 4ZF6 5HYV 3DIL 2PAN 5HUT 3IE5 6NC9 6AAE 4JO4 4NLU 1TMG 4HLJ 2F34 3ZVR 1SCF 4X89 4C1L 3RNF 4KIH 2EV1 4DKL 1P7K 3K4C 3SQG 4AOQ 2H8M 6JRF 2PLR 2WPH 2JLH 6A94 5UMN 4RE9 2FAF 1JSL 5LE5 5SX4 4ZOH 2P05 3MOH 4GW3 4HYQ 5K0A 6CK8 4MG3 4I4K 1ZX8 4KTR 5J8A 2BYN 4BGU 3M86 5HXC 5H9M 1TM5 3QLE 5LF1 3WA2 5A35 4P7Y 6DT1 5FPQ 5U81 4G86 1S7G 4XXA 1TK0 3L4M 2WNN 5KF7 6R5W 6RYV 5M8B 4N4B 4XEE 2CI8 2F35 2OBD 2F21 1TK5 3DHH 1ZCN 3E2R 6H30 4S38 4GNO 1KF6 4LGZ 5VNV 6BD1 3LEV 3PSY 4NLX 6EDH 3FO5 1TM4 4P34 4JX2 5JKV 5ZTC 5LDV 5JYB 3F4R 5SY2 6C9M 5LCN 4XNV 3RPM 3BX8 5XO6 5G1B 6EFH 1YT1 5OXL 6GIT 4COM 2X4F 4QCL 3MOE 3H7C 5L7P 4A0T 4ZNR 4DQL 3HHL 3DTB 5U51 4HS9 4NZY 4LH3 2YCP 5UGR 6F08 6ABS 5CE5 3O6O 2YK5 4NLV 4O8H 3ZQW 5WER 6RZ6 4CXP 4H6K 5WH8 5J7L 3F43 5W95 4ZMQ 4O3T 5J91 6FN0 4X88 3ZUC 2FYP 1XVI 3RDU 3OWA 5ELE 3E2S 5D3K 5LEZ 3QJ5 4RKF 2XYJ 1TK8 2GFD 6MCJ 6AF7 4N1I 5G1C 6QAZ 4G1I 1O57 4KVK 4J0G 5HWX 4BRW 2JEA 5CK9 2WSW 1TM3 2YK7 4NLP 4GUD 2GQP 4OBM 2BI2 3ZU8 4K05 3V5U 6AXK 5JDM 4BU1 3UUW 1Y11 6BCR 5XG9 4POP 3NDA 4NB7 2XFW 3ZV7 5K30 4C4E 4QL0 5L88 2G8Y 5HKY 2AZW 6NSW 3ZDG 6F9U 2FQP 5E4Z 1K24 4PCV 3VWV 3FDS 5CUI 2P09 4AT7 6NSY 5WQ3 5JDF 3P85 3MCQ 2PNF 4N3V 5VE2 4KTP 2YOZ 4J0C 5TD7 5EOE 4LBA 3Q1I 5JDN 5G3W 6A7V 6EWK 6EUB 4MUU 6NSZ 4P3K 5G09 3H7K 4YW9 6O4B 6E8Q 4PV4 4P2G 2BI3 4JNZ 3TQ6 6IS8 3F4T 1JSR 4JDV 4WK6 6RZ5 3HZP 3M62 5CI5 4N2Z 3MXA 5THK 3RDS 6IJF 3RN9 3GNM 4B1Y 4E12 5JDQ 6E4B 3T0V 5N6V 3Q2L 2BI5 4XT0 5HWY 2YNM 6GJK 5H6H 4GQ6 4JJZ 3C8Z 2XRM 3PYA 3PRS 5LHJ 4ZF7 4ZJG 4BE9 4BW9 4KVL 4LH1 2ZZA 6H59 6R9S 3VUR 1U2O 6GTV 4EMQ 4Z48 5JUV 3U9R 3KLT 4K7V 3Q3N 2BI9 3DIQ 6HSW 3DIM 2BHX 5FOR 5E4K 5VMO 3G7N 6GXS 6HAN 4E13 4ZLR 4CJ8 4JK4 4WR2 6HA9 3UCX 3LTM 4KH9 5CHS 2YK6 5UL0 3UEC 3DAO 4IP7 4YD3 5HGX 4XFY 6UXE 5CGM 5A6S 5D3Z 3TIV 2JEB 5HAP 2Y6I 3O5L 4S24 1Q0R 4KQ7 5L7X 4Q6U 6RZ9 2BIA 3ETC 3DT2 5NNA 5MGD 5EW6 6ER4 6I4T 3RE5 2W91 2W92 1TKD 3RN1 3DIO 4WTW 4Z5Q 3F7Q 5LGH 6D4F 6BD2 4FLR 6GN6 6FG8 2JE6 5JLC 6HXK 4INI 5B28 4BA1 2V1W 3RDM 4WMD 4ARA 5WQC 2BAG 3DI2 5OXQ 6AF2 2JC4 3M63 5D7N 5TVC 4ZQL 3L4O
ME2	4IME 5VFN 4IMG 4IMF 5VFM 4FRU 5NQ8 3O4P 2Y2V 1PJX 4FRV
9FO	5ZB2

Citation:

Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

Disclaimer:

The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
The NetwrokX library is used in the CTPIC source codes.
The Open Babel software package is used in the CTPIC source codes.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).

Submission ID: P4K File name: alatis_output_compound.sdf

Citation:

Disclaimer:

Contact:

Submission ID: P4K
File name: alatis_output_compound.sdf